CID 66932

Diisooctyl adipate

Structural Information

Molecular Formula
C22H42O4
SMILES
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3
InChIKey
CJFLBOQMPJCWLR-UHFFFAOYSA-N
Compound name
bis(6-methylheptyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4716
Patents

370.30832 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 198.2
[M+Na]+ 393.29754 203.4
[M+NH4]+ 388.34214 212.0
[M+K]+ 409.27148 197.9
[M-H]- 369.30104 194.7
[M+Na-2H]- 391.28299 195.8
[M]+ 370.30777 197.4
[M]- 370.30887 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe